1-ethyl-6-methyl-2-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 404412
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-3-25-16(2)9-10-18(21(25)27)20(26)23-15-19(17-8-7-11-22-14-17)24-12-5-4-6-13-24/h7-11,14,19H,3-6,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: RSLGWUUWKGFEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-2-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-2-oxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-2-oxo-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.211577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0484613
• LogD (pH = 7.4): 0.6848485
• Log P: 1.2389736
• 摩尔折射率: 108.5899 cm^3
• 极化性: 40.893272 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6